[(3R,6R)-3-acetyloxy-1-benzyl-3,6-dihydro-2H-pyridin-6-yl]methyl acetate

C17H21NO4 — CID 102494427

IUPAC[(3R,6R)-3-acetyloxy-1-benzyl-3,6-dihydro-2H-pyridin-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C=C[C@@H](OC(C)=O)CN1Cc1ccccc1
InChIInChI=1S/C17H21NO4/c1-13(19)21-12-16-8-9-17(22-14(2)20)11-18(16)10-15-6-4-3-5-7-15/h3-9,16-17H,10-12H2,1-2H3/t16-,17-/m1/s1
InChIKeyAPRVQQIYULWSIX-IAGOWNOFSA-N
MW303.36 g/mol
LogP1.92
Rot. Bonds5

About [(3R,6R)-3-acetyloxy-1-benzyl-3,6-dihydro-2H-pyridin-6-yl]methyl acetate

[(3R,6R)-3-acetyloxy-1-benzyl-3,6-dihydro-2H-pyridin-6-yl]methyl acetate (PubChem CID 102494427) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is [(3R,6R)-3-acetyloxy-1-benzyl-3,6-dihydro-2H-pyridin-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6R)-3-acetyloxy-1-benzyl-3,6-dihydro-2H-pyridin-6-yl]methyl acetate
PubChem CID102494427
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name[(3R,6R)-3-acetyloxy-1-benzyl-3,6-dihydro-2H-pyridin-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C=C[C@@H](OC(C)=O)CN1Cc1ccccc1
InChIInChI=1S/C17H21NO4/c1-13(19)21-12-16-8-9-17(22-14(2)20)11-18(16)10-15-6-4-3-5-7-15/h3-9,16-17H,10-12H2,1-2H3/t16-,17-/m1/s1
InChIKeyAPRVQQIYULWSIX-IAGOWNOFSA-N
XLogP1.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5S)-4-acetyloxy-1-benzyl-5-methyl-3-phenylmethoxypiperidin-2-yl]methyl acetate
CID 71260900
(4-phenylmethoxycyclopent-2-en-1-yl) acetate
CID 22754072
(2-acetyloxy-1-benzylpyrrolidin-3-yl) acetate
CID 69107040
(2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylic acid
CID 126651453
1-benzyl-3-methylazetidine-2-carboxylic acid
CID 130020571
[(2R,3S)-1-benzyl-3-(hydroxymethyl)aziridin-2-yl]methyl acetate
CID 12030471
[(3S,6S)-4-benzyl-6-ethenylmorpholin-3-yl]methyl acetate
CID 14967218
[(3R,3aS,4R,5S,6S,6aR)-4,6-diacetyloxy-1-benzyl-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-3-yl]methyl acetate
CID 11179499
(1-benzyl-4-hydroxypyrrolidin-3-yl) acetate
CID 139629969
[(2R,3R)-1-benzyl-3-phenylaziridin-2-yl]methyl acetate
CID 12030469
[(2S,3R,4S)-1-benzyl-2,3-dimethylpiperidin-4-yl] acetate
CID 715182
benzyl acetate
CID 8785

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3-acetyloxy-1-benzyl-3,6-dihydro-2H-pyridin-6-yl]methyl acetate?
The IUPAC name of [(3R,6R)-3-acetyloxy-1-benzyl-3,6-dihydro-2H-pyridin-6-yl]methyl acetate (CID 102494427) is [(3R,6R)-3-acetyloxy-1-benzyl-3,6-dihydro-2H-pyridin-6-yl]methyl acetate.
What is the SMILES notation for [(3R,6R)-3-acetyloxy-1-benzyl-3,6-dihydro-2H-pyridin-6-yl]methyl acetate?
The canonical SMILES for [(3R,6R)-3-acetyloxy-1-benzyl-3,6-dihydro-2H-pyridin-6-yl]methyl acetate is CC(=O)OC[C@H]1C=C[C@@H](OC(C)=O)CN1Cc1ccccc1.
What is the InChIKey of [(3R,6R)-3-acetyloxy-1-benzyl-3,6-dihydro-2H-pyridin-6-yl]methyl acetate?
The InChIKey is APRVQQIYULWSIX-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H21NO4/c1-13(19)21-12-16-8-9-17(22-14(2)20)11-18(16)10-15-6-4-3-5-7-15/h3-9,16-17H,10-12H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of [(3R,6R)-3-acetyloxy-1-benzyl-3,6-dihydro-2H-pyridin-6-yl]methyl acetate?
[(3R,6R)-3-acetyloxy-1-benzyl-3,6-dihydro-2H-pyridin-6-yl]methyl acetate has a molecular weight of 303.36 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-3-acetyloxy-1-benzyl-3,6-dihydro-2H-pyridin-6-yl]methyl acetate is sourced from PubChem (CID 102494427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).